methyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate

C19H15BrF3N3O2 — CID 142084905

IUPACmethyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CBr)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1C
InChIInChI=1S/C19H15BrF3N3O2/c1-9-5-10(21)3-4-12(9)16-15(19(27)28-2)14(7-20)25-18(26-16)17-13(23)6-11(22)8-24-17/h3-6,8,16H,7H2,1-2H3,(H,25,26)
InChIKeyNEVCEUZZIDMQJB-UHFFFAOYSA-N
MW454.25 g/mol
LogP3.72
Rot. Bonds4

About methyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate

methyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142084905) has the molecular formula C19H15BrF3N3O2 and a molecular weight of 454.25 g/mol. Its IUPAC name is methyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID142084905
Molecular FormulaC19H15BrF3N3O2
Molecular Weight454.25 g/mol
Exact Mass453.03
IUPAC Namemethyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CBr)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1C
InChIInChI=1S/C19H15BrF3N3O2/c1-9-5-10(21)3-4-12(9)16-15(19(27)28-2)14(7-20)25-18(26-16)17-13(23)6-11(22)8-24-17/h3-6,8,16H,7H2,1-2H3,(H,25,26)
InChIKeyNEVCEUZZIDMQJB-UHFFFAOYSA-N
XLogP3.72
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.25
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 10301333
methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 138731992
methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 78197115
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 10277660
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 142084951
ethyl 4-(2,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084890
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 58665790
methyl (4S)-2-(3,5-difluoro-2-pyridinyl)-6-ethyl-4-(4-fluoro-2-hydroxyphenyl)-1,4-dihydropyrimidine-5-carboxylate;N-[(Z)-prop-1-enyl]ethanimine
CID 142084894
(6S)-5-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 134345203
methyl 4-(2,4-dichlorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(4-hydroxypiperidin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 142084928
methyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 129056415
ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107540

Frequently Asked Questions

What is the IUPAC name of methyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate (CID 142084905) is methyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CBr)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1C.
What is the InChIKey of methyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is NEVCEUZZIDMQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3N3O2/c1-9-5-10(21)3-4-12(9)16-15(19(27)28-2)14(7-20)25-18(26-16)17-13(23)6-11(22)8-24-17/h3-6,8,16H,7H2,1-2H3,(H,25,26).
What are the key properties of methyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
methyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 454.25 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142084905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).